Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4101580
Preview
| Coordinates | 4101580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Tb~3~N@C~84~)(Ni(OEP) · 2 benzene |
|---|---|
| Chemical name | (μ ~3~-Nitrido)-η ^6^, η^4^,η^5^-C84 Fullerene)-triterbium (2,3,7,8,12,13,17,18-octaethylporphyrinato)nickel(II) benzene disolvate |
| Formula | C132 H56 N5 Ni Tb3 |
| Calculated formula | C132 H56 N5 Ni Tb3 |
| Title of publication | Tb3N@C84: an improbable, egg-shaped endohedral fullerene that violates the isolated pentagon rule. |
| Authors of publication | Beavers, Christine M; Zuo, Tianming; Duchamp, James C; Harich, Kim; Dorn, Harry C; Olmstead, Marilyn M; Balch, Alan L |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Journal issue | 35 |
| Pages of publication | 11352 - 11353 |
| a | 14.5782 ± 0.0013 Å |
| b | 15.0328 ± 0.0014 Å |
| c | 19.725 ± 0.002 Å |
| α | 85.231 ± 0.002° |
| β | 89.668 ± 0.002° |
| γ | 62.199 ± 0.002° |
| Cell volume | 3807.9 ± 0.6 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.814 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178761 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/15. |
4101580.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101580.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101580.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4101580.cif |
| 396 | 2008-06-20 | Adding new CIF files from J-Am-Chem-Soc-2006/. |
4101580.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.